methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate

C10H12O2S — CID 141443924

IUPACmethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)C1SCC2=C1C=CCC2
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-8-5-3-2-4-7(8)6-13-9/h3,5,9H,2,4,6H2,1H3
InChIKeySDIJEZOUSXWZEV-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.92
Rot. Bonds1

About methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate

methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 141443924) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID141443924
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)C1SCC2=C1C=CCC2
InChIInChI=1S/C10H12O2S/c1-12-10(11)9-8-5-3-2-4-7(8)6-13-9/h3,5,9H,2,4,6H2,1H3
InChIKeySDIJEZOUSXWZEV-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
CID 13152938
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl 2,5-dihydrothiophene-2-carboxylate
CID 13152937
ethane;N-(1,2,3,4,5,6-hexahydronaphthalen-1-yl)-N,2-dimethylpropanamide
CID 153344153
methyl 2-oxo-1,4-oxathiane-3-carboxylate
CID 67507533
methyl 4-chloro-3-oxothiolane-2-carboxylate
CID 18434771
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
CID 6005824
methyl (2S,3S,8E)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 139120573
methyl (4R)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 98048885
dimethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 13425807
methyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 21262188

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate (CID 141443924) is methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate is COC(=O)C1SCC2=C1C=CCC2.
What is the InChIKey of methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is SDIJEZOUSXWZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-10(11)9-8-5-3-2-4-7(8)6-13-9/h3,5,9H,2,4,6H2,1H3.
What are the key properties of methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 141443924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).